(4-methoxy-3-nitrophenyl)methanesulfinic acid

C8H9NO5S — CID 165455240

IUPAC(4-methoxy-3-nitrophenyl)methanesulfinic acid
SMILESCOc1ccc(CS(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9NO5S/c1-14-8-3-2-6(5-15(12)13)4-7(8)9(10)11/h2-4H,5H2,1H3,(H,12,13)
InChIKeyFQKCEPPTZZDOIH-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.33
Rot. Bonds4

About (4-methoxy-3-nitrophenyl)methanesulfinic acid

(4-methoxy-3-nitrophenyl)methanesulfinic acid (PubChem CID 165455240) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is (4-methoxy-3-nitrophenyl)methanesulfinic acid.

Molecular Properties

Compound Name(4-methoxy-3-nitrophenyl)methanesulfinic acid
PubChem CID165455240
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name(4-methoxy-3-nitrophenyl)methanesulfinic acid
SMILESCOc1ccc(CS(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9NO5S/c1-14-8-3-2-6(5-15(12)13)4-7(8)9(10)11/h2-4H,5H2,1H3,(H,12,13)
InChIKeyFQKCEPPTZZDOIH-UHFFFAOYSA-N
XLogP1.33
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81229652
3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid
CID 87118165
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
CID 97236732
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate
CID 6561337
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-nitrophenyl)methanesulfinic acid?
The IUPAC name of (4-methoxy-3-nitrophenyl)methanesulfinic acid (CID 165455240) is (4-methoxy-3-nitrophenyl)methanesulfinic acid.
What is the SMILES notation for (4-methoxy-3-nitrophenyl)methanesulfinic acid?
The canonical SMILES for (4-methoxy-3-nitrophenyl)methanesulfinic acid is COc1ccc(CS(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (4-methoxy-3-nitrophenyl)methanesulfinic acid?
The InChIKey is FQKCEPPTZZDOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c1-14-8-3-2-6(5-15(12)13)4-7(8)9(10)11/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of (4-methoxy-3-nitrophenyl)methanesulfinic acid?
(4-methoxy-3-nitrophenyl)methanesulfinic acid has a molecular weight of 231.23 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-nitrophenyl)methanesulfinic acid is sourced from PubChem (CID 165455240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).